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#$Date: 2022-05-04 00:54:14 +0300 (Wed, 04 May 2022) $
#$Revision: 274854 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130043
loop_
_publ_author_name
'Wittwer, Benjamin'
'Dickmann, Nicole'
'Berg, Stephan'
'Leitner, Daniel'
'Tesi, Lorenzo'
'Hunger, David'
'Gratzl, Raphael'
'van Slageren, Joris'
'Neuman, Nicolas I.'
'Munz, Dominik'
'Hohloch, Stephan'
_publ_section_title
;
 A mesoionic carbene complex of manganese in five oxidation states
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00097K
_journal_year                    2022
_chemical_formula_moiety         'C64 H76 Mn N14, F6 P'
_chemical_formula_sum            'C64 H76 F6 Mn N14 P'
_chemical_formula_weight         1241.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-01-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-05 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8631(5)
_cell_length_b                   30.7863(10)
_cell_length_c                   17.6752(6)
_cell_measurement_reflns_used    10317
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.99
_cell_volume                     7453.8(4)
_computing_cell_refinement       'Bruker Apex3 suite, 2019'
_computing_data_collection       'Bruker Apex3 suite, 2019'
_computing_data_reduction        'Bruker Apex3 suite, 2019'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            120957
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.990
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0815 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.9317.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         13104
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0983P)²+26.7546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10290
_reflns_number_total             13104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00097k2.cif
_cod_data_source_block           sh_0025n_0m
_cod_database_code               7130043
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C28A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C26A) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C11(H11A,H11B), C7(H7A,H7B), C12(H12A,H12B), C9(H9A,H9B),
 C11A(H11C,H11D), C6A(H6AA,H6AB), C6(H6A,H6B), C12A(H12C,H12D), C10(H10A,H10B),
 C5A(H5AA,H5AB), C8(H8A,H8B), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C7A(H7AA,H7AB),
 C10A(H10C,H10D)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C20(H20), C15A(H15A), C17A(H17A), C15(H15), C20A(H20A), C17(H17),
 C22A(H22A)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C32A(H32A,H32B,H32C), C31(H31A,H31B,
 H31C), C31A(H31D,H31E,H31F), C32(H32D,H32E,H32F), C26A(H26A,H26B,H26C),
 C28A(H28D,H28E,H28F), C26(H26D,H26E,H26F), C30A(H30D,H30E,H30F), C27A(H27A,
 H27B,H27C), C27(H27D,H27E,H27F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.58535(4) 0.61447(2) 0.29724(3) 0.01584(16) Uani 1 1 d . . . . .
P1 P 0.71009(17) 0.60965(5) 0.81381(9) 0.0658(6) Uani 1 1 d . . . . .
N10 N 0.4430(2) 0.61466(10) 0.29548(18) 0.0171(6) Uani 1 1 d . . . . .
N10A N 0.7279(2) 0.61456(10) 0.29794(18) 0.0189(7) Uani 1 1 d . . . . .
N1 N 0.5292(2) 0.64500(10) 0.45151(18) 0.0187(7) Uani 1 1 d . . . . .
N5 N 0.6537(2) 0.65562(10) 0.53077(18) 0.0190(7) Uani 1 1 d . . . . .
N3 N 0.5585(2) 0.65817(11) 0.52434(18) 0.0208(7) Uani 1 1 d . . . . .
F1 F 0.7745(3) 0.58819(12) 0.7578(2) 0.0688(10) Uani 1 1 d . . . . .
N1A N 0.6793(2) 0.52605(10) 0.3498(2) 0.0231(7) Uani 1 1 d . . . . .
N2A N 0.6606(2) 0.70357(11) 0.2484(2) 0.0241(7) Uani 1 1 d . . . . .
N6A N 0.5498(3) 0.74896(11) 0.2346(2) 0.0270(8) Uani 1 1 d . . . . .
F5 F 0.6218(3) 0.61350(11) 0.7428(2) 0.0704(11) Uani 1 1 d . . . . .
N2 N 0.4733(2) 0.58352(12) 0.14098(19) 0.0270(8) Uani 1 1 d . . . . .
N6 N 0.5699(3) 0.56606(13) 0.0681(2) 0.0297(8) Uani 1 1 d . . . . .
F3 F 0.6705(3) 0.56291(11) 0.83285(19) 0.0681(11) Uani 1 1 d . . . . .
N5A N 0.5748(3) 0.48381(11) 0.3793(2) 0.0264(8) Uani 1 1 d . . . . .
N4A N 0.6424(3) 0.74546(11) 0.2302(2) 0.0304(8) Uani 1 1 d . . . . .
N3A N 0.6694(3) 0.48585(11) 0.3775(2) 0.0303(8) Uani 1 1 d . . . . .
C1 C 0.6030(3) 0.63436(12) 0.4104(2) 0.0173(7) Uani 1 1 d . . . . .
C1A C 0.5953(3) 0.55054(12) 0.3349(2) 0.0192(8) Uani 1 1 d . . . . .
C3 C 0.6865(3) 0.64157(12) 0.4661(2) 0.0174(8) Uani 1 1 d . . . . .
N4 N 0.4762(3) 0.56710(15) 0.0704(2) 0.0367(9) Uani 1 1 d . . . . .
F4 F 0.7447(4) 0.65697(12) 0.7927(2) 0.0884(15) Uani 1 1 d . . . . .
C23 C 0.4272(3) 0.64086(12) 0.4278(2) 0.0191(8) Uani 1 1 d . . . . .
C14 C 0.2756(3) 0.60860(13) 0.2540(2) 0.0240(8) Uani 1 1 d . . . . .
C2A C 0.5827(3) 0.67967(12) 0.2646(2) 0.0192(8) Uani 1 1 d . . . . .
C2 C 0.5619(3) 0.59309(13) 0.1840(2) 0.0216(8) Uani 1 1 d . . . . .
C4A C 0.5087(3) 0.71162(13) 0.2548(2) 0.0240(9) Uani 1 1 d . . . . .
C13 C 0.3708(3) 0.60394(13) 0.2351(2) 0.0205(8) Uani 1 1 d . . . . .
C19 C 0.2897(3) 0.62261(12) 0.3327(2) 0.0200(8) Uani 1 1 d . . . . .
C24 C 0.3921(3) 0.62612(12) 0.3540(2) 0.0173(8) Uani 1 1 d . . . . .
C24A C 0.7924(3) 0.58047(13) 0.3157(2) 0.0218(8) Uani 1 1 d . . . . .
C22 C 0.3627(3) 0.65117(13) 0.4778(2) 0.0230(8) Uani 1 1 d . . . . .
H22 H 0.3880 0.6619 0.5272 0.028 Uiso 1 1 calc R . . . .
C20 C 0.2259(3) 0.63232(13) 0.3834(2) 0.0246(9) Uani 1 1 d . . . . .
H20 H 0.1576 0.6295 0.3677 0.030 Uiso 1 1 calc R . . . .
C4 C 0.6258(3) 0.58096(13) 0.1321(2) 0.0238(8) Uani 1 1 d . . . . .
C5 C 0.7931(3) 0.63436(14) 0.4672(2) 0.0242(9) Uani 1 1 d . . . . .
H5A H 0.8136 0.6493 0.4228 0.029 Uiso 1 1 calc R . . . .
H5B H 0.8051 0.6029 0.4618 0.029 Uiso 1 1 calc R . . . .
C13A C 0.7855(3) 0.64822(13) 0.2790(2) 0.0221(8) Uani 1 1 d . . . . .
C21 C 0.2618(3) 0.64635(14) 0.4579(2) 0.0276(9) Uani 1 1 d . . . . .
C3A C 0.5263(3) 0.52087(12) 0.3553(2) 0.0234(8) Uani 1 1 d . . . . .
C19A C 0.8889(3) 0.59172(14) 0.3076(2) 0.0247(9) Uani 1 1 d . . . . .
C18A C 0.7597(3) 0.69034(14) 0.2546(2) 0.0259(9) Uani 1 1 d . . . . .
C14A C 0.8850(3) 0.63629(14) 0.2840(2) 0.0249(9) Uani 1 1 d . . . . .
C23A C 0.7752(3) 0.53848(13) 0.3390(3) 0.0258(9) Uani 1 1 d . . . . .
C15A C 0.9560(3) 0.66577(15) 0.2694(3) 0.0310(10) Uani 1 1 d . . . . .
H15A H 1.0224 0.6570 0.2746 0.037 Uiso 1 1 calc R . . . .
C11 C 0.7124(3) 0.66626(14) 0.6047(2) 0.0253(9) Uani 1 1 d . . . . .
H11A H 0.6768 0.6581 0.6470 0.030 Uiso 1 1 calc R . . . .
H11B H 0.7258 0.6978 0.6079 0.030 Uiso 1 1 calc R . . . .
F2 F 0.7958(4) 0.60577(17) 0.8840(2) 0.1047(17) Uani 1 1 d . . . . .
C7 C 0.8554(3) 0.65084(16) 0.5407(2) 0.0300(10) Uani 1 1 d . . . . .
H7A H 0.9202 0.6367 0.5469 0.036 Uiso 1 1 calc R . . . .
H7B H 0.8652 0.6826 0.5366 0.036 Uiso 1 1 calc R . . . .
C16A C 0.9302(3) 0.70780(16) 0.2473(3) 0.0376(11) Uani 1 1 d . . . . .
C18 C 0.3786(3) 0.58980(15) 0.1613(2) 0.0296(10) Uani 1 1 d . . . . .
C17A C 0.8311(3) 0.71922(16) 0.2391(3) 0.0359(11) Uani 1 1 d . . . . .
H17A H 0.8122 0.7477 0.2223 0.043 Uiso 1 1 calc R . . . .
C15 C 0.1926(3) 0.60089(17) 0.2002(3) 0.0373(11) Uani 1 1 d . . . . .
H15 H 0.1297 0.6048 0.2141 0.045 Uiso 1 1 calc R . . . .
C20A C 0.9646(3) 0.56142(16) 0.3177(3) 0.0370(11) Uani 1 1 d . . . . .
H20A H 1.0288 0.5701 0.3118 0.044 Uiso 1 1 calc R . . . .
F6 F 0.6429(5) 0.63148(14) 0.8689(3) 0.1074(19) Uani 1 1 d . . . . .
C12 C 0.6029(4) 0.55021(18) -0.0030(3) 0.0378(11) Uani 1 1 d . . . . .
H12A H 0.5944 0.5734 -0.0424 0.045 Uiso 1 1 calc R . . . .
H12B H 0.5632 0.5249 -0.0233 0.045 Uiso 1 1 calc R . . . .
C9 C 0.8066(3) 0.64126(14) 0.6107(2) 0.0269(9) Uani 1 1 d . . . . .
H9A H 0.7933 0.6098 0.6135 0.032 Uiso 1 1 calc R . . . .
H9B H 0.8505 0.6498 0.6579 0.032 Uiso 1 1 calc R . . . .
C11A C 0.5341(3) 0.44302(14) 0.4049(3) 0.0356(11) Uani 1 1 d . . . . .
H11C H 0.5793 0.4306 0.4484 0.043 Uiso 1 1 calc R . . . .
H11D H 0.5259 0.4216 0.3627 0.043 Uiso 1 1 calc R . . . .
C6A C 0.4043(3) 0.71232(15) 0.2675(3) 0.0345(11) Uani 1 1 d . . . . .
H6AA H 0.4018 0.7083 0.3227 0.041 Uiso 1 1 calc R . . . .
H6AB H 0.3692 0.6877 0.2397 0.041 Uiso 1 1 calc R . . . .
C6 C 0.7342(3) 0.58065(18) 0.1359(3) 0.0367(11) Uani 1 1 d . . . . .
H6A H 0.7623 0.5575 0.1714 0.044 Uiso 1 1 calc R . . . .
H6B H 0.7610 0.6088 0.1567 0.044 Uiso 1 1 calc R . . . .
C12A C 0.5032(4) 0.79182(14) 0.2200(3) 0.0393(12) Uani 1 1 d . . . . .
H12C H 0.4824 0.7960 0.1643 0.047 Uiso 1 1 calc R . . . .
H12D H 0.5500 0.8151 0.2388 0.047 Uiso 1 1 calc R . . . .
C10 C 0.7077(4) 0.53759(17) 0.0144(3) 0.0395(12) Uani 1 1 d . . . . .
H10A H 0.7144 0.5107 0.0456 0.047 Uiso 1 1 calc R . . . .
H10B H 0.7333 0.5317 -0.0339 0.047 Uiso 1 1 calc R . . . .
C5A C 0.4184(3) 0.52280(14) 0.3570(3) 0.0336(10) Uani 1 1 d . . . . .
H5AA H 0.3854 0.5350 0.3080 0.040 Uiso 1 1 calc R . . . .
H5AB H 0.4063 0.5427 0.3985 0.040 Uiso 1 1 calc R . . . .
C17 C 0.2957(3) 0.58211(19) 0.1087(3) 0.0427(13) Uani 1 1 d . . . . .
H17 H 0.3028 0.5727 0.0586 0.051 Uiso 1 1 calc R . . . .
C22A C 0.8521(3) 0.50847(15) 0.3491(3) 0.0407(12) Uani 1 1 d . . . . .
H22A H 0.8398 0.4799 0.3654 0.049 Uiso 1 1 calc R . . . .
C29 C 0.1914(4) 0.6551(2) 0.5152(3) 0.0444(13) Uani 1 1 d . . . . .
C16 C 0.2015(4) 0.5877(2) 0.1269(3) 0.0492(15) Uani 1 1 d . . . . .
C21A C 0.9468(4) 0.51919(18) 0.3360(4) 0.0483(14) Uani 1 1 d . . . . .
C8 C 0.7646(3) 0.5731(2) 0.0568(3) 0.0440(13) Uani 1 1 d . . . . .
H8A H 0.7548 0.6002 0.0265 0.053 Uiso 1 1 calc R . . . .
H8B H 0.8349 0.5657 0.0635 0.053 Uiso 1 1 calc R . . . .
C25A C 1.0087(4) 0.7412(2) 0.2336(4) 0.0520(15) Uani 1 1 d . . . . .
C8A C 0.3520(4) 0.75491(17) 0.2404(4) 0.0517(15) Uani 1 1 d . . . . .
H8AA H 0.3322 0.7539 0.1841 0.062 Uiso 1 1 calc R . . . .
H8AB H 0.2921 0.7578 0.2641 0.062 Uiso 1 1 calc R . . . .
C9A C 0.4367(4) 0.45253(17) 0.4293(4) 0.0525(15) Uani 1 1 d . . . . .
H9AA H 0.4033 0.4249 0.4374 0.063 Uiso 1 1 calc R . . . .
H9AB H 0.4469 0.4686 0.4784 0.063 Uiso 1 1 calc R . . . .
C7A C 0.3741(4) 0.47895(17) 0.3697(4) 0.0564(17) Uani 1 1 d . . . . .
H7AA H 0.3093 0.4833 0.3856 0.068 Uiso 1 1 calc R . . . .
H7AB H 0.3641 0.4627 0.3208 0.068 Uiso 1 1 calc R . . . .
C10A C 0.4164(4) 0.79377(17) 0.2610(4) 0.0510(14) Uani 1 1 d . . . . .
H10C H 0.3790 0.8207 0.2466 0.061 Uiso 1 1 calc R . . . .
H10D H 0.4384 0.7943 0.3170 0.061 Uiso 1 1 calc R . . . .
C25 C 0.1101(4) 0.5805(3) 0.0663(4) 0.077(2) Uani 1 1 d . . . . .
C29A C 1.0279(4) 0.4845(2) 0.3423(4) 0.0618(17) Uani 1 1 d . . . . .
C30 C 0.2412(5) 0.6629(3) 0.5942(4) 0.092(3) Uani 1 1 d . . . . .
H30A H 0.2816 0.6377 0.6118 0.137 Uiso 1 1 calc GR . . . .
H30B H 0.1923 0.6674 0.6280 0.137 Uiso 1 1 calc GR . . . .
H30C H 0.2826 0.6888 0.5950 0.137 Uiso 1 1 calc GR . . . .
C28 C 0.0389(5) 0.6134(3) 0.0671(5) 0.089(3) Uani 1 1 d . . . . .
H28A H 0.0255 0.6174 0.1195 0.133 Uiso 1 1 calc GR . . . .
H28B H -0.0213 0.6048 0.0338 0.133 Uiso 1 1 calc GR . . . .
H28C H 0.0632 0.6407 0.0486 0.133 Uiso 1 1 calc GR . . . .
C32A C 0.9905(5) 0.4451(2) 0.2966(5) 0.082(2) Uani 1 1 d . . . . .
H32A H 0.9376 0.4318 0.3195 0.123 Uiso 1 1 calc GR . . . .
H32B H 1.0436 0.4241 0.2967 0.123 Uiso 1 1 calc GR . . . .
H32C H 0.9658 0.4538 0.2438 0.123 Uiso 1 1 calc GR . . . .
C31 C 0.1098(5) 0.6817(4) 0.4857(4) 0.102(3) Uani 1 1 d . . . . .
H31A H 0.1331 0.7098 0.4696 0.152 Uiso 1 1 calc GR . . . .
H31B H 0.0689 0.6863 0.5255 0.152 Uiso 1 1 calc GR . . . .
H31C H 0.0714 0.6672 0.4416 0.152 Uiso 1 1 calc GR . . . .
C31A C 1.0577(8) 0.4734(4) 0.4254(6) 0.142(5) Uani 1 1 d . . . . .
H31D H 1.0814 0.4996 0.4538 0.214 Uiso 1 1 calc GR . . . .
H31E H 1.1098 0.4516 0.4305 0.214 Uiso 1 1 calc GR . . . .
H31F H 1.0014 0.4618 0.4462 0.214 Uiso 1 1 calc GR . . . .
C32 C 0.1371(6) 0.6095(3) 0.5278(4) 0.080(2) Uani 1 1 d . . . . .
H32D H 0.0939 0.6015 0.4806 0.119 Uiso 1 1 calc GR . . . .
H32E H 0.0985 0.6127 0.5695 0.119 Uiso 1 1 calc GR . . . .
H32F H 0.1861 0.5867 0.5410 0.119 Uiso 1 1 calc GR . . . .
C26A C 1.0804(6) 0.7471(3) 0.3046(5) 0.086(2) Uani 1 1 d . U . . .
H26A H 1.0458 0.7545 0.3472 0.129 Uiso 1 1 calc GR . . . .
H26B H 1.1257 0.7706 0.2969 0.129 Uiso 1 1 calc GR . . . .
H26C H 1.1171 0.7201 0.3164 0.129 Uiso 1 1 calc GR . . . .
C28A C 0.9711(6) 0.7803(3) 0.1974(5) 0.087(2) Uani 1 1 d . U . . .
H28D H 0.9315 0.7734 0.1481 0.131 Uiso 1 1 calc GR . . . .
H28E H 1.0254 0.7992 0.1891 0.131 Uiso 1 1 calc GR . . . .
H28F H 0.9307 0.7952 0.2302 0.131 Uiso 1 1 calc GR . . . .
C26 C 0.1288(6) 0.5615(4) -0.0045(5) 0.129(5) Uani 1 1 d . . . . .
H26D H 0.1669 0.5818 -0.0308 0.194 Uiso 1 1 calc GR . . . .
H26E H 0.0667 0.5552 -0.0373 0.194 Uiso 1 1 calc GR . . . .
H26F H 0.1657 0.5344 0.0063 0.194 Uiso 1 1 calc GR . . . .
C30A C 1.1161(6) 0.4996(3) 0.3108(7) 0.116(4) Uani 1 1 d . . . . .
H30D H 1.0964 0.5107 0.2587 0.173 Uiso 1 1 calc GR . . . .
H30E H 1.1614 0.4753 0.3097 0.173 Uiso 1 1 calc GR . . . .
H30F H 1.1482 0.5228 0.3433 0.173 Uiso 1 1 calc GR . . . .
C27A C 1.0740(6) 0.7208(3) 0.1761(5) 0.089(2) Uani 1 1 d . U . . .
H27A H 1.1007 0.6929 0.1963 0.134 Uiso 1 1 calc GR . . . .
H27B H 1.1276 0.7406 0.1704 0.134 Uiso 1 1 calc GR . . . .
H27C H 1.0338 0.7162 0.1261 0.134 Uiso 1 1 calc GR . . . .
C27 C 0.0535(7) 0.5390(3) 0.0971(7) 0.127(4) Uani 1 1 d . . . . .
H27D H 0.0994 0.5149 0.1089 0.191 Uiso 1 1 calc GR . . . .
H27E H -0.0001 0.5300 0.0574 0.191 Uiso 1 1 calc GR . . . .
H27F H 0.0271 0.5473 0.1434 0.191 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Mn1 N10A 179.41(14) . . ?
N10 Mn1 C1 89.06(14) . . ?
N10 Mn1 C1A 91.41(14) . . ?
N10 Mn1 C2A 91.01(14) . . ?
N10 Mn1 C2 88.74(14) . . ?
N10A Mn1 C1 91.39(14) . . ?
N10A Mn1 C1A 88.99(14) . . ?
N10A Mn1 C2A 88.61(14) . . ?
N10A Mn1 C2 90.83(14) . . ?
C1 Mn1 C1A 88.77(14) . . ?
C1 Mn1 C2A 88.67(14) . . ?
C1 Mn1 C2 177.48(15) . . ?
C1A Mn1 C2A 176.45(15) . . ?
C1A Mn1 C2 90.06(15) . . ?
C2 Mn1 C2A 92.59(15) . . ?
F1 P1 F5 88.7(2) . . ?
F1 P1 F3 90.0(2) . . ?
F1 P1 F4 90.9(2) . . ?
F1 P1 F2 91.8(3) . . ?
F1 P1 F6 178.7(3) . . ?
F3 P1 F5 89.2(2) . . ?
F3 P1 F4 177.3(3) . . ?
F3 P1 F6 90.0(2) . . ?
F4 P1 F5 88.3(2) . . ?
F2 P1 F5 179.4(3) . . ?
F2 P1 F3 90.4(3) . . ?
F2 P1 F4 92.1(3) . . ?
F2 P1 F6 89.5(3) . . ?
F6 P1 F5 90.0(3) . . ?
F6 P1 F4 89.0(2) . . ?
C13 N10 Mn1 128.0(3) . . ?
C24 N10 Mn1 127.9(3) . . ?
C24 N10 C13 104.2(3) . . ?
C24A N10A Mn1 127.7(3) . . ?
C13A N10A Mn1 128.0(3) . . ?
C13A N10A C24A 104.3(3) . . ?
N3 N1 C1 115.7(3) . . ?
N3 N1 C23 116.6(3) . . ?
C1 N1 C23 127.5(3) . . ?
N3 N5 C3 114.0(3) . . ?
N3 N5 C11 118.5(3) . . ?
C3 N5 C11 127.4(3) . . ?
N5 N3 N1 102.5(3) . . ?
N3A N1A C1A 116.2(3) . . ?
N3A N1A C23A 116.5(3) . . ?
C1A N1A C23A 127.3(3) . . ?
N4A N2A C2A 116.1(3) . . ?
N4A N2A C18A 115.9(3) . . ?
C2A N2A C18A 127.8(3) . . ?
N4A N6A C4A 113.8(3) . . ?
N4A N6A C12A 118.2(3) . . ?
C4A N6A C12A 127.9(4) . . ?
N4 N2 C2 116.1(3) . . ?
N4 N2 C18 116.3(3) . . ?
C2 N2 C18 127.6(3) . . ?
N4 N6 C4 114.3(3) . . ?
N4 N6 C12 118.1(4) . . ?
C4 N6 C12 127.6(4) . . ?
N3A N5A C3A 113.5(3) . . ?
N3A N5A C11A 118.4(3) . . ?
C3A N5A C11A 128.0(4) . . ?
N6A N4A N2A 102.4(3) . . ?
N5A N3A N1A 102.1(3) . . ?
N1 C1 Mn1 126.2(3) . . ?
N1 C1 C3 100.9(3) . . ?
C3 C1 Mn1 132.9(3) . . ?
N1A C1A Mn1 126.3(3) . . ?
N1A C1A C3A 100.6(3) . . ?
C3A C1A Mn1 133.0(3) . . ?
N5 C3 C1 106.9(3) . . ?
N5 C3 C5 119.5(3) . . ?
C1 C3 C5 133.5(3) . . ?
N6 N4 N2 102.0(3) . . ?
C24 C23 N1 119.6(3) . . ?
C22 C23 N1 120.2(4) . . ?
C22 C23 C24 120.2(4) . . ?
C13 C14 C19 105.4(3) . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 C19 133.2(4) . . ?
N2A C2A Mn1 126.3(3) . . ?
N2A C2A C4A 100.4(3) . . ?
C4A C2A Mn1 133.3(3) . . ?
N2 C2 Mn1 126.4(3) . . ?
N2 C2 C4 100.3(3) . . ?
C4 C2 Mn1 133.1(3) . . ?
N6A C4A C2A 107.3(3) . . ?
N6A C4A C6A 118.8(4) . . ?
C2A C4A C6A 133.7(4) . . ?
N10 C13 C14 112.5(3) . . ?
N10 C13 C18 130.0(4) . . ?
C18 C13 C14 117.6(4) . . ?
C24 C19 C14 105.2(3) . . ?
C20 C19 C14 133.2(4) . . ?
C20 C19 C24 121.6(4) . . ?
N10 C24 C23 129.5(3) . . ?
N10 C24 C19 112.8(3) . . ?
C23 C24 C19 117.7(3) . . ?
N10A C24A C19A 112.4(4) . . ?
N10A C24A C23A 129.7(4) . . ?
C23A C24A C19A 117.9(4) . . ?
C23 C22 C21 122.3(4) . . ?
C19 C20 C21 120.3(4) . . ?
N6 C4 C2 107.3(4) . . ?
N6 C4 C6 118.7(4) . . ?
C2 C4 C6 134.0(4) . . ?
C3 C5 C7 113.0(3) . . ?
N10A C13A C18A 129.9(4) . . ?
N10A C13A C14A 112.6(3) . . ?
C18A C13A C14A 117.4(4) . . ?
C22 C21 C20 117.8(4) . . ?
C22 C21 C29 121.9(4) . . ?
C20 C21 C29 120.3(4) . . ?
N5A C3A C1A 107.5(3) . . ?
N5A C3A C5A 118.3(4) . . ?
C1A C3A C5A 134.2(4) . . ?
C24A C19A C14A 105.7(3) . . ?
C20A C19A C24A 121.9(4) . . ?
C20A C19A C14A 132.2(4) . . ?
C13A C18A N2A 119.3(4) . . ?
C17A C18A N2A 120.7(4) . . ?
C17A C18A C13A 120.0(4) . . ?
C13A C14A C19A 105.1(3) . . ?
C15A C14A C13A 121.9(4) . . ?
C15A C14A C19A 133.0(4) . . ?
C24A C23A N1A 119.8(3) . . ?
C24A C23A C22A 119.3(4) . . ?
C22A C23A N1A 120.9(4) . . ?
C16A C15A C14A 120.2(4) . . ?
N5 C11 C9 107.8(3) . . ?
C9 C7 C5 111.2(3) . . ?
C15A C16A C17A 118.0(4) . . ?
C15A C16A C25A 120.6(4) . . ?
C17A C16A C25A 121.3(4) . . ?
C13 C18 N2 119.1(4) . . ?
C17 C18 N2 120.6(4) . . ?
C17 C18 C13 120.4(4) . . ?
C18A C17A C16A 122.3(4) . . ?
C16 C15 C14 120.5(4) . . ?
C21A C20A C19A 120.4(4) . . ?
N6 C12 C10 109.1(4) . . ?
C11 C9 C7 109.3(3) . . ?
N5A C11A C9A 108.9(4) . . ?
C4A C6A C8A 112.7(4) . . ?
C4 C6 C8 112.0(4) . . ?
N6A C12A C10A 108.3(4) . . ?
C8 C10 C12 109.8(4) . . ?
C3A C5A C7A 113.3(4) . . ?
C18 C17 C16 122.1(4) . . ?
C23A C22A C21A 122.4(5) . . ?
C21 C29 C32 107.0(5) . . ?
C30 C29 C21 113.6(4) . . ?
C30 C29 C32 99.7(6) . . ?
C31 C29 C21 114.0(5) . . ?
C31 C29 C30 118.8(6) . . ?
C31 C29 C32 100.8(6) . . ?
C15 C16 C17 118.1(4) . . ?
C15 C16 C25 120.8(4) . . ?
C17 C16 C25 121.1(5) . . ?
C20A C21A C22A 117.8(4) . . ?
C20A C21A C29A 121.3(5) . . ?
C22A C21A C29A 120.9(5) . . ?
C10 C8 C6 111.9(4) . . ?
C16A C25A C27A 108.7(6) . . ?
C26A C25A C16A 110.2(5) . . ?
C26A C25A C27A 102.4(6) . . ?
C28A C25A C16A 114.6(5) . . ?
C28A C25A C26A 115.2(7) . . ?
C28A C25A C27A 104.6(6) . . ?
C10A C8A C6A 111.6(5) . . ?
C7A C9A C11A 110.6(5) . . ?
C9A C7A C5A 112.5(5) . . ?
C12A C10A C8A 110.0(5) . . ?
C16 C25 C27 105.4(6) . . ?
C28 C25 C16 112.9(6) . . ?
C28 C25 C26 121.2(7) . . ?
C28 C25 C27 100.6(7) . . ?
C26 C25 C16 115.0(5) . . ?
C26 C25 C27 97.5(8) . . ?
C32A C29A C21A 109.4(5) . . ?
C31A C29A C21A 108.4(6) . . ?
C31A C29A C32A 111.3(7) . . ?
C30A C29A C21A 112.7(6) . . ?
C30A C29A C32A 106.6(7) . . ?
C30A C29A C31A 108.5(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N10 1.968(3) . ?
Mn1 N10A 1.974(3) . ?
Mn1 C1 2.070(4) . ?
Mn1 C1A 2.075(4) . ?
Mn1 C2A 2.087(4) . ?
Mn1 C2 2.084(4) . ?
P1 F1 1.577(4) . ?
P1 F5 1.617(5) . ?
P1 F3 1.594(4) . ?
P1 F4 1.596(4) . ?
P1 F2 1.585(6) . ?
P1 F6 1.595(4) . ?
N10 C13 1.387(5) . ?
N10 C24 1.386(5) . ?
N10A C24A 1.383(5) . ?
N10A C13A 1.381(5) . ?
N1 N3 1.351(4) . ?
N1 C1 1.382(5) . ?
N1 C23 1.417(5) . ?
N5 N3 1.310(5) . ?
N5 C3 1.364(5) . ?
N5 C11 1.465(5) . ?
N1A N3A 1.346(5) . ?
N1A C1A 1.378(5) . ?
N1A C23A 1.424(5) . ?
N2A N4A 1.344(5) . ?
N2A C2A 1.373(5) . ?
N2A C18A 1.421(5) . ?
N6A N4A 1.303(5) . ?
N6A C4A 1.355(5) . ?
N6A C12A 1.474(5) . ?
N2 N4 1.353(5) . ?
N2 C2 1.374(5) . ?
N2 C18 1.427(5) . ?
N6 N4 1.306(5) . ?
N6 C4 1.348(5) . ?
N6 C12 1.485(5) . ?
N5A N3A 1.318(5) . ?
N5A C3A 1.359(5) . ?
N5A C11A 1.476(5) . ?
C1 C3 1.416(5) . ?
C1A C3A 1.409(6) . ?
C3 C5 1.492(5) . ?
C23 C24 1.396(5) . ?
C23 C22 1.386(5) . ?
C14 C13 1.417(5) . ?
C14 C19 1.440(6) . ?
C14 C15 1.396(6) . ?
C2A C4A 1.412(6) . ?
C2 C4 1.420(6) . ?
C4A C6A 1.499(6) . ?
C13 C18 1.394(6) . ?
C19 C24 1.415(5) . ?
C19 C20 1.386(6) . ?
C24A C19A 1.411(6) . ?
C24A C23A 1.389(6) . ?
C22 C21 1.397(6) . ?
C20 C21 1.401(6) . ?
C4 C6 1.494(6) . ?
C5 C7 1.530(6) . ?
C13A C18A 1.396(6) . ?
C13A C14A 1.417(6) . ?
C21 C29 1.535(6) . ?
C3A C5A 1.501(6) . ?
C19A C14A 1.432(6) . ?
C19A C20A 1.395(6) . ?
C18A C17A 1.389(6) . ?
C14A C15A 1.392(6) . ?
C23A C22A 1.401(6) . ?
C15A C16A 1.383(7) . ?
C11 C9 1.505(6) . ?
C7 C9 1.528(6) . ?
C16A C17A 1.404(6) . ?
C16A C25A 1.542(6) . ?
C18 C17 1.384(6) . ?
C15 C16 1.381(7) . ?
C20A C21A 1.371(7) . ?
C12 C10 1.490(7) . ?
C11A C9A 1.508(7) . ?
C6A C8A 1.539(6) . ?
C6 C8 1.539(6) . ?
C12A C10A 1.499(7) . ?
C10 C8 1.482(7) . ?
C5A C7A 1.514(6) . ?
C17 C16 1.404(7) . ?
C22A C21A 1.408(7) . ?
C29 C30 1.477(8) . ?
C29 C31 1.428(9) . ?
C29 C32 1.627(9) . ?
C16 C25 1.543(7) . ?
C21A C29A 1.542(7) . ?
C25A C26A 1.487(10) . ?
C25A C28A 1.424(9) . ?
C25A C27A 1.591(10) . ?
C8A C10A 1.503(8) . ?
C9A C7A 1.498(8) . ?
C25 C28 1.415(9) . ?
C25 C26 1.442(9) . ?
C25 C27 1.636(14) . ?
C29A C32A 1.503(9) . ?
C29A C31A 1.503(12) . ?
C29A C30A 1.493(11) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.117 0.163 0.577 564.9 71.7 ?
2 0.609 0.337 0.077 564.9 72.1 ?
3 -0.553 0.663 0.923 564.9 71.6 ?
4 -0.062 0.837 0.423 564.9 72.0 ?
5 0.255 0.538 0.461 16.5 0.0 ?
6 0.255 0.962 0.961 16.5 0.0 ?
7 0.745 0.038 0.039 16.5 0.0 ?
8 0.745 0.462 0.539 16.5 0.0 ?
